CAS RN: 15990-45-1
1-Phenyl-2-nitroethanol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15990-45-1
- Purity/Analytical Methods: >99.0%
15990-45-1 / 2-nitro-1-phenylethanol
Basic Information
CAS
15990-45-1
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C1=CC=C(C=C1)C(C[N+](=O)[O-])O
InChI
InChI=1S/C8H9NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2
InChIKey
XUEWIQNQPBSCOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.26
TPSA
63.37
LogP / Solubility
WLOGP
1
MLOGP
0.87
XLogP3
0.9
Consensus LogP
0.92
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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